IN SILICO STUDY OF BIOACTIVE COMPOUNDS FROM SUNGKAI (PERONEMA CANESCENS) AS IMMUNOMODULATOR

Authors

  • MUHAMMAD RYAN RADIX RAHARDHIAN Doctor Program, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia, Department of Pharmaceutical Biology, Semarang College of Pharmaceutical Sciences (STIFAR), Semarang 50192, Indonesia
  • YASMIWAR SUSILAWATI Department of Pharmaceutical Biology, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia
  • IDA MUSFIROH Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia
  • RADEN MAYA FEBRIYANTI Department of Pharmaceutical Biology, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia
  • MUCHTARIDI Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia
  • SRI ADI SUMIWI Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Padjadjaran University, Jatinangor 45363, Indonesia

DOI:

https://doi.org/10.22159/ijap.2022.v14s4.PP33

Keywords:

Sungkai, Peronemin, IL-6, TNF-α, Immunomodulatory, COVID-19, In silico

Abstract

Objective: This study aims to predict a bioactive compound from Peronema canescens (PC) with mechanisms inhibitor interleukin 6 (IL-6) and tumor necrosis factor-alpha (TNF-α) potential as an immunomodulatory using in silico approach.

Methods: Autodock 4 was used to accomplish computer-assisted drug design with molecular docking simulation to discover binding energy, inhibition constant, and interactions with an amino acid in bioactive compounds from PC against IL-6 and TNF-α receptors. Lipinski predicts the drug-likeness of a bioactive compound for the oral route of administration. ADMET profiling of bioactive compounds to predict pharmacokinetic properties with pkCSM ADMET.

Results: The results showed that the best binding energy, inhibition constant, and interactions with an amino acid of peronemin C1 against IL-6 and TNF-α receptors were (-7.19 kcal/mol; 5.39 nM; Arg 179, Arg 182, Gln 175), and (-8.86 kcal/mol; 320.42 nM; Tyr 119, Tyr 59, and Gly 121), respectively. All bioactive compounds from PC met Lipinski's rule of five requirements for oral administration. ADMET prediction results all bioactive compounds from PC are non-mutagenic, except peronemin D1 is mutagenic.

Conclusion: The peronemin C1 bioactive compounds from PC have good immunomodulatory potential, effectively inhibiting human IL-6 and TNF-α receptors using in silico approach.

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Published

26-11-2022

How to Cite

RAHARDHIAN, M. R. R., SUSILAWATI, Y., MUSFIROH, I., FEBRIYANTI, R. M., MUCHTARIDI, & SUMIWI, S. A. (2022). IN SILICO STUDY OF BIOACTIVE COMPOUNDS FROM SUNGKAI (PERONEMA CANESCENS) AS IMMUNOMODULATOR. International Journal of Applied Pharmaceutics, 14(4), 135–141. https://doi.org/10.22159/ijap.2022.v14s4.PP33

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